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TABLE 5.1 The fundamental vibrational frequencies, the force constants, and bond lengths of some diatomie molecules Molecule D/cm A/Nm-1 Bond lengthypm H D HCI HBr
TABLE 5.1 The fundamental vibrational frequencies, the force constants, and bond lengths of some diatomie molecules Molecule D/cm A/Nm-1 Bond lengthypm H D HCI H"Br H cia *BrBr 17 4401 2990 2886 2630 2230 554 323 213 1556 2330 2143 1876 158 378 278 570 527 478 408 291 319 240 170 1142 2243 1857 1550 17 117 84 74.1 74.1 127.5 141.4 160.9 1988 228.4 266.7 120.7 109.4 112.8 115.1 307.8 236.1 266.7 HO" N'N 13Cho NO 2Na Na Naci KCI 4) Consider the H2* molecular ion. In atomic units, assume the H nuclei interact through the potential 4/x4 - 1/x?, where x is the distance between particles. a) Compute the equilibrium bond distance for this molecule. b) Outline the steps you would employ to compute the vibrational spectra for this molecule. (Extra credit: Provide an estimate of the vibrational frequency of this molecule.) c) Outline the steps you would employ to compute electronic spectra for this molecule. (For b and c, you are not being asked to solve for these spectra but rather to give as much information as possible as to how you would compute these spectra.)
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